CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34468_t0 (10979)

Formula C₉H₄N₄O₄

MW 232.16

InChIKey RPXVIAFEQBNEAX-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 0.41088

PSA 139.17

MR 57.1459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.46644

PM7_Total_Energy_ev -3081.68606

PM7_Electronic_Energy_ev -16805.26557

PM7_Dipole_Debye 1.90171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -2.225

PM7_COSMO_Area_square_ang 228.63

PM7_COSMO_Volue_cubic_ang 237.31

PM7_Electron_Affinity_ev 2.225

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -6.1365

PM7_Electronigativity_ev 6.1365

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 4.8135794771826665

OPENEYE_Name 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

SMILES C(#N)c1cc2c(cc1[N+](=O)[O-])[nH]c(=O)c(=O)[nH]2

Canonical_SMILES N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N](=O)O

InChI 1/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)/f/h11-12H

InChI_3D 1S/C9H5N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)(H,16,17)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10,11,12,13,15,16,14,17/E:(16,17)/F:m/E:m/CRV:13.5/rA:21nCCCCCCCCCNNNN+O-OOOHHHH/rB:;;s1d2;s2;s3d5;d3s4;;s8;t1;s5s8;s6s9;s7;s13;d8;d9;d13;s2;s3;s11;s12;/rC:-.8675,.4975,0;.8679,.5078,0;.8679,-1.5035,0;;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7349,.995,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-.8639,-2.5069,0;4.3394,.5024,0;4.3408,-1.5036,0;-1.732,-1.0082,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;

Duplicates ChEBI34468_t0;ChEBI34468_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34468_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34468_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34468_t0.sdf

Formula	C₉H₄N₄O₄
MW	232.16
InChIKey	RPXVIAFEQBNEAX-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	0.41088
PSA	139.17
MR	57.1459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.46644
PM7_Total_Energy_ev	-3081.68606
PM7_Electronic_Energy_ev	-16805.26557
PM7_Dipole_Debye	1.90171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-2.225
PM7_COSMO_Area_square_ang	228.63
PM7_COSMO_Volue_cubic_ang	237.31
PM7_Electron_Affinity_ev	2.225
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-6.1365
PM7_Electronigativity_ev	6.1365
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	4.8135794771826665
OPENEYE_Name	7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILES	C(#N)c1cc2c(cc1[N+](=O)[O-])[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N](=O)O
InChI	1/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)/f/h11-12H
InChI_3D	1S/C9H5N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)(H,16,17)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10,11,12,13,15,16,14,17/E:(16,17)/F:m/E:m/CRV:13.5/rA:21nCCCCCCCCCNNNN+O-OOOHHHH/rB:;;s1d2;s2;s3d5;d3s4;;s8;t1;s5s8;s6s9;s7;s13;d8;d9;d13;s2;s3;s11;s12;/rC:-.8675,.4975,0;.8679,.5078,0;.8679,-1.5035,0;;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7349,.995,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-.8639,-2.5069,0;4.3394,.5024,0;4.3408,-1.5036,0;-1.732,-1.0082,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;
Duplicates	ChEBI34468_t0;ChEBI34468_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34468_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34468_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34468_t0.sdf